ID: ALA2269109
Chembl Id: CHEMBL2269109
PubChem CID: 76323195
Max Phase: Preclinical
Molecular Formula: C16H11N3O3
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H11N3O3/c20-15(16-17-12-6-2-3-7-13(12)18-16)10-9-11-5-1-4-8-14(11)19(21)22/h1-10H,(H,17,18)/b10-9+
Standard InChI Key: RDFUQVBQTAHNQR-MDZDMXLPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 293.28 | Molecular Weight (Monoisotopic): 293.0800 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 3.16 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -1.06 |
| 1. Janaki P, Sekar K, Thirunarayanan G. (2013) Synthesis, spectral correlation and insect antifeedant activities of some 2-benzimidazole chalcones, [10.1016/j.jscs.2012.11.013] |
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